methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate

C136H101Cl6F16N17O18 — CID 157125500

About methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate

methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate (PubChem CID 157125500) has the molecular formula C136H101Cl6F16N17O18 and a molecular weight of 2778.09 g/mol. Its IUPAC name is methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate
• PubChem CID: 157125500
• Molecular Formula: C136H101Cl6F16N17O18
• Molecular Weight: 2778.09 g/mol
• Exact Mass: 2773.54
• IUPAC Name: methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2nc(N)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2nc(OC)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C30H20F5N3O3.C27H20Cl2F3N3O4.C27H20Cl2F3N3O3.C26H19Cl2F3N4O3.C26H22F2N4O5/c1-41-29(40)23(38-28(39)24-21(31)9-4-10-22(24)32)14-16-11-12-20(26-19(16)8-5-13-36-26)27-25(30(33,34)35)18-7-3-2-6-17(18)15-37-27;1-38-21-11-10-17(27(30,31)32)24(35-21)16-9-8-14(15-5-4-12-33-23(15)16)13-20(26(37)39-2)34-25(36)22-18(28)6-3-7-19(22)29;1-14-8-11-18(27(30,31)32)24(34-14)17-10-9-15(16-5-4-12-33-23(16)17)13-21(26(37)38-2)35-25(36)22-19(28)6-3-7-20(22)29;1-38-25(37)19(34-24(36)21-17(27)5-2-6-18(21)28)12-13-7-8-15(22-14(13)4-3-11-33-22)23-16(26(29,30)31)9-10-20(32)35-23;1-32-25(34)21(20(36-2)13-30-32)16-10-9-14(15-6-5-11-29-23(15)16)12-19(26(35)37-3)31-24(33)22-17(27)7-4-8-18(22)28/h2-13,15,23H,14H2,1H3,(H,38,39);3-12,20H,13H2,1-2H3,(H,34,36);3-12,21H,13H2,1-2H3,(H,35,36);2-11,19H,12H2,1H3,(H2,32,35)(H,34,36);4-11,13,19H,12H2,1-3H3,(H,31,33)/t23-;20-;21-;2*19-/m00000/s1
• InChIKey: AILPLBYKLREIPL-POUWNPGGSA-N
• XLogP: 27.37
• TPSA: 472.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2778.09
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate (CID 157125500) is methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2nc(N)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2nc(OC)ccc2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ncc3ccccc3c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.

What is the InChIKey of methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The InChIKey is AILPLBYKLREIPL-POUWNPGGSA-N. The full InChI is InChI=1S/C30H20F5N3O3.C27H20Cl2F3N3O4.C27H20Cl2F3N3O3.C26H19Cl2F3N4O3.C26H22F2N4O5/c1-41-29(40)23(38-28(39)24-21(31)9-4-10-22(24)32)14-16-11-12-20(26-19(16)8-5-13-36-26)27-25(30(33,34)35)18-7-3-2-6-17(18)15-37-27;1-38-21-11-10-17(27(30,31)32)24(35-21)16-9-8-14(15-5-4-12-33-23(15)16)13-20(26(37)39-2)34-25(36)22-18(28)6-3-7-19(22)29;1-14-8-11-18(27(30,31)32)24(34-14)17-10-9-15(16-5-4-12-33-23(16)17)13-21(26(37)38-2)35-25(36)22-19(28)6-3-7-20(22)29;1-38-25(37)19(34-24(36)21-17(27)5-2-6-18(21)28)12-13-7-8-15(22-14(13)4-3-11-33-22)23-16(26(29,30)31)9-10-20(32)35-23;1-32-25(34)21(20(36-2)13-30-32)16-10-9-14(15-6-5-11-29-23(15)16)12-19(26(35)37-3)31-24(33)22-17(27)7-4-8-18(22)28/h2-13,15,23H,14H2,1H3,(H,38,39);3-12,20H,13H2,1-2H3,(H,34,36);3-12,21H,13H2,1-2H3,(H,35,36);2-11,19H,12H2,1H3,(H2,32,35)(H,34,36);4-11,13,19H,12H2,1-3H3,(H,31,33)/t23-;20-;21-;2*19-/m00000/s1.

What are the key properties of methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate has a molecular weight of 2778.09 g/mol, XLogP of 27.37, 32 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate is sourced from PubChem (CID 157125500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).